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First-principle study of methanol adsorption on Ni (Pd)-decorated graphene

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Abstract

Ab initio first-principle calculations, including dispersion correction, were carried out to investigate Ni (Pd)-decorated graphene for its application as methanol storage materials. Structural optimization showed that the CH3OH molecule is physisorbed on the pristine sheet via van der Waals forces with the adsorption energy of −11.7 kcal/mol. It was found that unlike the pristine graphene, metal-decorated sheet can effectively interact with the CH3OH molecule, so that single Ni and Pd atoms prefer to bind strongly on the top of the bridge site of graphene, and each metal atom bound on the sheet may adsorb up to four CH3OHs. Furthermore, no bond dissociation was observed for the adsorption of CH3OH on Ni (Pd)-decorated graphene, which means that decorated sheet can act as a storage device for methanol safety storage. The results also indicated that decoration of the Ni and Pd atoms on the surface of graphene induces some changes in the electronic properties of the sheet and its E g remained unchanged after the adsorption of CH3OH molecules.

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References

  1. S. Iijima, Nature 354, 56 (1991)

    Article  CAS  Google Scholar 

  2. S. Jalili, R. Majidi, J. Iran Chem. Soc. 4, 431 (2007)

    Article  CAS  Google Scholar 

  3. S.H. Mousavipour, R. Chitsazi, J. Iran Chem. Soc. 7, S92 (2010)

    Article  CAS  Google Scholar 

  4. A. Alizadeh, G.A. Parsafar, M.R. Ejtehadi, Int. J. Nanotechnol. 6, 926 (2009)

    Article  CAS  Google Scholar 

  5. A.M. Nassimi, G.A. Parsafar, J. Phys. Condens. Matter 19, 1 (2007)

    Article  Google Scholar 

  6. K.S. Novoselov, A.K. Geim, S.V. Morozov, D. Jiang, Y. Zhang, S.V. Dubonos, I.V. Grigorieva, A.A. Firsov, Science 306, 666 (2004)

    Article  CAS  Google Scholar 

  7. C.N. Contreras, H.H. Cocoletzi, E.C. Anota, J. Mol. Model. 17, 2093 (2011)

    Article  CAS  Google Scholar 

  8. M.W.K. Nomani, R. Shishir, M. Qazi, D. Diwan, G. Koley, V.B. Shields, M.G. Spencer, G.S. Tompa, N.M. Sbrockey, Sensor Actuat. B Chem. 150, 301 (2010)

    Article  CAS  Google Scholar 

  9. H.E. Romero, P. Joshi, A.K. Gupta, H.R. Gutierrez, M.W. Cole, S.A. Tadigadapa, P.C. Eklund, Nanotechnology 20, 245501 (2009)

    Article  Google Scholar 

  10. K.R.S. Chandrakumar, S.K. Ghosh, Nano Lett. 8, 13 (2008)

    Article  CAS  Google Scholar 

  11. Y.S. Wang, F. Wang, M. Li, B. Xu, Q. Sun, Y. Jia, Appl. Surf. Sci. 258, 8874 (2012)

    Article  CAS  Google Scholar 

  12. L. Wang, R.T. Yang, Carbon 50, 3134 (2012)

    Article  CAS  Google Scholar 

  13. V. Jiménez, A. Ramírez-Lucas, P. Sánchez, J.L. Valverde, A. Romero, Appl. Surf. Sci. 258, 2498 (2012)

    Article  Google Scholar 

  14. W. Vielstich, A. Lamm, H.A. Gasteiger, Handbook of fuel cells: fundamentals, technology, applications (Wiley, New York, 2003)

    Google Scholar 

  15. S. Shrestha, Y. Liu, W.E. Mustain, Catal. Rev. Sci. Eng. 53, 256 (2011)

    Article  CAS  Google Scholar 

  16. S. Stankovich, D.A. Dikin, G.H.B. Dommett, K.M. Kohlhaas, E.J. Zimney, E.A. Stach et al., Nature 442, 282 (2006)

    Article  CAS  Google Scholar 

  17. X. Du, I. Skachko, A. Barker, E.Y. Andrei, Nat. Nanotechnol. 3, 491 (2008)

    Article  CAS  Google Scholar 

  18. C. Lee, X.D. Wei, J.W. Kysar, J. Hone, Science 321, 385 (2008)

    Article  CAS  Google Scholar 

  19. A.A. Balandin, S. Ghosh, W.Z. Bao, I. Calizo, D. Teweldebrhan, F. Miao et al., Nano Lett. 8, 902 (2008)

    Article  CAS  Google Scholar 

  20. T. Pankewitz, W. Klopper, J. Phys. Chem. C 111, 18917 (2007)

    Article  CAS  Google Scholar 

  21. S. Grimme, J. Comput. Chem. 25, 1463 (2004)

    Article  CAS  Google Scholar 

  22. U. Burghaus, D. Bye, K. Cosert, J. Goering, A. Guerard, E. Kadossov, E. Lee, Y. Nadoyama, N. Richter, E. Schaefer, J. Smith, D. Ulness, B. Wymore, Chem. Phys. Lett. 442, 344 (2007)

    Article  CAS  Google Scholar 

  23. H. Ulbricht, R. Zacharia, N. Cindir, T. Hertel, Carbon 44, 2931 (2006)

    Article  CAS  Google Scholar 

  24. M.W. Schmidt, K.K. Baldridge, J.A. Boatz, S.T. Elbert, M.S. Gordon, J.H. Jensen, S. Koseki, N. Matsunaga, K.A. Nguyen, S. Su, T.L. Windus, M. Dupuis, J.A. Montgomery, J. Comput. Chem. 14, 1347 (1993)

    Article  CAS  Google Scholar 

  25. N. O’Boyle, A. Tenderholt, K. Langner, J. Comput. Chem. 29, 839 (2008)

    Article  Google Scholar 

  26. H.A. Dabbagh, M. Zamani, H. Mortaji, J. Iran. Chem. Soc. 9, 205 (2012)

    Article  CAS  Google Scholar 

  27. A.A. Peyghan, N. Hadipour, Z. Bagheri, J. Phys. Chem. C 117, 2427 (2013)

    Article  Google Scholar 

  28. M. Moradi, A.A. Peyghan, Z. Bagheri, M. Kamfiroozi, J. Mol. Model. 18, 3535 (2012)

    Article  CAS  Google Scholar 

  29. A.A. Peyghan, M. Noei, M. Bigdeli, Tabar. J. Mol. Model. 19, 3007 (2013)

    Article  CAS  Google Scholar 

  30. I. Lopez-Corral, E. German, A. Juan, M. Volpe, G.P. Brizuela, Phys. Chem. C 115, 4315 (2011)

    Article  CAS  Google Scholar 

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Peyghan, A.A., Moradi, M. First-principle study of methanol adsorption on Ni (Pd)-decorated graphene. J IRAN CHEM SOC 12, 751–756 (2015). https://doi.org/10.1007/s13738-014-0534-3

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  • DOI: https://doi.org/10.1007/s13738-014-0534-3

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